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PUBCHEM-ZINC05735620

 MMsINC code: MMs03365544
Type: Neutral
Formula: C13H26N2O2
SMILES:   OC(=O)CC(NCCCN1CCCCC1C)C
InChI:   InChI=1/C13H26N2O2/c1-11(10-13(16)17)14-7-5-9-15-8-4-3-6-12(15)2/h11-12,14H,3-10H2,1-2H3,(H,16,17)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=12.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.363 g/mol  logS: -0.74347  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491609  Sterimol/B1: 2.01318  Sterimol/B2: 2.79383  Sterimol/B3: 3.41386
  Sterimol/B4: 7.1388  Sterimol/L: 14.6775 
 
 Surface and Volume Properties
  Accessible surface: 516.69  Positive charged surface: 400.435  Negative charged surface: 116.255  Volume: 261.375
  Hydrophobic surface: 373.341  Hydrophilic surface: 143.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03365545
PUBCHEM-ZINC05735620